[DFTB-Plus-User] The InitialCharges do not work in the SCC-DFTB

[Ben Hourahine]

Hello Xiaobao, do you mean the output (self-consistent) charge is not
2.0? There is nothing in the standard SCC-DFTB model to require the
output charge to match the starting initial charges. If you want to
force the C2 molecule to be +2, the two possibilities that have been
explored (and are not in the standard DFTB+ code) are to either use a
constrained DFTB method or to apply time propagation from an initial
state which introduces a +2 molecule into the system. Regards Ben
On 26/03/16 14:14, jsxz wrote:
> Dear Bálint,
> I calculate the incident carbon ion (C2+) impinging the carbon
> nanotube. When I set the charge of the incident carbon ion, but find
> the charge does not work.
> Hamiltonian = DFTB { SCC = Yes SCCTolerance = 1.0e-5 MaxSCCIterations
> = 100 Mixer = Broyden {} MaxAngularMomentum = { C = "p" } Charge= 2
> InitialCharges={ AtomCharge={ Atoms=1 # incident carbon ion
> ChargePerAtom= 2 # the charge of incident carbon ion, C2+} }
>  Filling = Fermi { Temperature [Kelvin] = 1000.0 } SlaterKosterFiles =
> { C-C = "C-C.skf" } KPointsAndWeights = SupercellFolding{ 1 0 0 0 1 0
> 0 0 9 0.0 0.0 0.0 } ReadInitialCharges = No }
> The running result shows the initial charge of the incident carbon ion
> is about 4.0 in the geom.out.xyz, I do not know why it is not 2.0 (C2+).
>
> Thanks a lot!
>
>  
>
>  
>
> Sincerely,
>
>
> Xiaobao
>
>
>  
>
>
>
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      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
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